MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01491373

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O(CC(=O)N1CCCCC1)c1ncnc2c1cccc2

InChI:

InChI=1/C15H17N3O2/c19-14(18-8-4-1-5-9-18)10-20-15-12-6-2-3-7-13(12)16-11-17-15/h2-3,6-7,11H,1,4-5,8-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.05 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -3.31679	SlogP: 2.0211	Reactive groups: 0

Topological Properties
Globularity: 0.0259453	Sterimol/B1: 2.54811	Sterimol/B2: 2.86376	Sterimol/B3: 3.16724
Sterimol/B4: 7.03448	Sterimol/L: 15.9608

Surface and Volume Properties
Accessible surface: 506.282	Positive charged surface: 356.87	Negative charged surface: 143.876	Volume: 262.875
Hydrophobic surface: 403.14	Hydrophilic surface: 103.142

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.